N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide

C11H17N3O4S — CID 106337440

IUPACN-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
SMILESCc1ccc(NCCCNS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-9-4-5-10(8-11(9)14(15)16)12-6-3-7-13-19(2,17)18/h4-5,8,12-13H,3,6-7H2,1-2H3
InChIKeyXWFSVWRGPNOCJH-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.25
Rot. Bonds7

About N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide

N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide (PubChem CID 106337440) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
PubChem CID106337440
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide
SMILESCc1ccc(NCCCNS(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S/c1-9-4-5-10(8-11(9)14(15)16)12-6-3-7-13-19(2,17)18/h4-5,8,12-13H,3,6-7H2,1-2H3
InChIKeyXWFSVWRGPNOCJH-UHFFFAOYSA-N
XLogP1.25
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
N-(4-methyl-3-nitrophenyl)propane-1-sulfonamide
CID 60640313
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide (CID 106337440) is N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide is Cc1ccc(NCCCNS(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide?
The InChIKey is XWFSVWRGPNOCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-9-4-5-10(8-11(9)14(15)16)12-6-3-7-13-19(2,17)18/h4-5,8,12-13H,3,6-7H2,1-2H3.
What are the key properties of N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide?
N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-3-nitroanilino)propyl]methanesulfonamide is sourced from PubChem (CID 106337440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).